Unverified Commit 47b3039b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

update unit tests, too

parent 9d0c3bc6

unittest/force-styles/test_angle_style.cpp

+1 −1
Original line number Diff line number Diff line
@@ -763,7 +763,7 @@ TEST(AngleStyle, single) 
    // gather some information and skip if unsupported

    int nangletypes = lmp->atom->nangletypes;

    int molecular   = lmp->atom->molecular;

    if (molecular != 1) {

    if (molecular != Atom::MOLECULAR) {

        std::cerr << "Only simple molecular atom styles are supported\n";

        if (!verbose) ::testing::internal::CaptureStdout();

        cleanup_lammps(lmp, test_config);

unittest/force-styles/test_bond_style.cpp

+1 −1
Original line number Diff line number Diff line
@@ -762,7 +762,7 @@ TEST(BondStyle, single) 
    // gather some information and skip if unsupported

    int nbondtypes = lmp->atom->nbondtypes;

    int molecular  = lmp->atom->molecular;

    if (molecular != 1) {

    if (molecular != Atom::MOLECULAR) {

        std::cerr << "Only simple molecular atom styles are supported\n";

        if (!verbose) ::testing::internal::CaptureStdout();

        cleanup_lammps(lmp, test_config);

unittest/force-styles/test_pair_style.cpp

+4 −4
Original line number Diff line number Diff line
@@ -1082,7 +1082,7 @@ TEST(PairStyle, single) 
    // gather some information and skip if unsupported

    int ntypes    = lmp->atom->ntypes;

    int molecular = lmp->atom->molecular;

    if (molecular > 1) {

    if (molecular > Atom::MOLECULAR) {

        std::cerr << "Only atomic and simple molecular atom styles are supported\n";

        if (!verbose) ::testing::internal::CaptureStdout();

        cleanup_lammps(lmp, test_config);
@@ -1146,7 +1146,7 @@ TEST(PairStyle, single) 
    command("boundary p p p");

    command("newton ${newton_pair} ${newton_bond}");



    if (molecular) {

    if (molecular == Atom::MOLECULAR) {

        command("special_bonds lj/coul "

                "${bond_factor} ${angle_factor} ${dihedral_factor}");

    }
@@ -1155,7 +1155,7 @@ TEST(PairStyle, single) 
    command("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");



    auto cmd = fmt::format("create_box {} box", ntypes);

    if (molecular) {

    if (molecular == Atom::MOLECULAR) {

        cmd += " bond/types 1"

               " extra/bond/per/atom 1"

               " extra/special/per/atom 1";
@@ -1181,7 +1181,7 @@ TEST(PairStyle, single) 
    command("set atom 2 mol 2");

    command("special_bonds lj/coul 1.0 1.0 1.0");



    if (molecular) {

    if (molecular == Atom::MOLECULAR) {

        command("create_bonds single/bond 1 1 2");

        command("bond_style zero");

        command("bond_coeff 1 2.0");

unittest/formats/test_atom_styles.cpp

+64 −64
Original line number Diff line number Diff line
@@ -98,7 +98,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -275,7 +275,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -291,7 +291,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 0);



    ASSERT_EQ(lmp->atom->molecule_flag, 0);
@@ -319,13 +319,13 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);



    ASSERT_NE(lmp->atom->mass, nullptr);

    ASSERT_NE(lmp->atom->mass_setflag, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 2);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);

    ASSERT_EQ(lmp->atom->map_user, 2);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);

    if (!verbose) ::testing::internal::CaptureStdout();
@@ -345,7 +345,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);



    auto x   = lmp->atom->x;
@@ -380,7 +380,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);

    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);

    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
@@ -400,7 +400,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
@@ -423,7 +423,7 @@ TEST_F(AtomStyleTest, atomic) 
    ASSERT_NEAR(lmp->atom->mass[2], 2.4, 1.0e-14);

    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);

    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 3);

    if (!verbose) ::testing::internal::CaptureStdout();
@@ -501,7 +501,7 @@ TEST_F(AtomStyleTest, charge) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -678,7 +678,7 @@ TEST_F(AtomStyleTest, charge) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -703,7 +703,7 @@ TEST_F(AtomStyleTest, charge) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);



    ASSERT_NE(lmp->atom->mass, nullptr);
@@ -725,12 +725,12 @@ TEST_F(AtomStyleTest, charge) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->q_flag, 1);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);
@@ -787,7 +787,7 @@ TEST_F(AtomStyleTest, charge) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 3);
@@ -852,7 +852,7 @@ TEST_F(AtomStyleTest, sphere) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -1029,7 +1029,7 @@ TEST_F(AtomStyleTest, sphere) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -1056,7 +1056,7 @@ TEST_F(AtomStyleTest, sphere) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);



    ASSERT_EQ(lmp->atom->mass, nullptr);
@@ -1079,14 +1079,14 @@ TEST_F(AtomStyleTest, sphere) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->radius_flag, 1);

    ASSERT_EQ(lmp->atom->omega_flag, 1);

    ASSERT_EQ(lmp->atom->rmass_flag, 1);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);
@@ -1153,7 +1153,7 @@ TEST_F(AtomStyleTest, sphere) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 2);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 4);
@@ -1192,7 +1192,7 @@ TEST_F(AtomStyleTest, ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -1369,7 +1369,7 @@ TEST_F(AtomStyleTest, ellipsoid) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -1400,7 +1400,7 @@ TEST_F(AtomStyleTest, ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -1437,13 +1437,13 @@ TEST_F(AtomStyleTest, ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);

    ASSERT_NE(lmp->atom->ellipsoid, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -1555,7 +1555,7 @@ TEST_F(AtomStyleTest, ellipsoid) 
    ASSERT_EQ(lmp->atom->nellipsoids, 4);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -1700,7 +1700,7 @@ TEST_F(AtomStyleTest, line) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -1877,7 +1877,7 @@ TEST_F(AtomStyleTest, line) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -1908,7 +1908,7 @@ TEST_F(AtomStyleTest, line) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);



    ASSERT_EQ(lmp->atom->mass, nullptr);
@@ -1933,13 +1933,13 @@ TEST_F(AtomStyleTest, line) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->line_flag, 1);

    ASSERT_NE(lmp->atom->line, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -2033,7 +2033,7 @@ TEST_F(AtomStyleTest, line) 
    ASSERT_EQ(lmp->atom->nlines, 4);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -2137,7 +2137,7 @@ TEST_F(AtomStyleTest, tri) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -2314,7 +2314,7 @@ TEST_F(AtomStyleTest, tri) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -2345,7 +2345,7 @@ TEST_F(AtomStyleTest, tri) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -2382,13 +2382,13 @@ TEST_F(AtomStyleTest, tri) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tri_flag, 1);

    ASSERT_NE(lmp->atom->tri, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -2543,7 +2543,7 @@ TEST_F(AtomStyleTest, tri) 
    ASSERT_EQ(lmp->atom->ntris, 4);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -2712,7 +2712,7 @@ TEST_F(AtomStyleTest, body_nparticle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -2889,7 +2889,7 @@ TEST_F(AtomStyleTest, body_nparticle) 
    ASSERT_EQ(lmp->atom->extra_border, nullptr);

    ASSERT_EQ(lmp->atom->extra, nullptr);

    ASSERT_EQ(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->map_style, 0);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_NONE);

    ASSERT_EQ(lmp->atom->map_user, 0);

    ASSERT_EQ(lmp->atom->map_tag_max, -1);
@@ -2951,7 +2951,7 @@ TEST_F(AtomStyleTest, body_nparticle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -3126,13 +3126,13 @@ TEST_F(AtomStyleTest, body_nparticle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->body_flag, 1);

    ASSERT_NE(lmp->atom->body, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -3300,7 +3300,7 @@ TEST_F(AtomStyleTest, body_nparticle) 
    ASSERT_EQ(lmp->atom->nbodies, 4);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 0);

    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -3445,7 +3445,7 @@ TEST_F(AtomStyleTest, bond) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -3657,7 +3657,7 @@ TEST_F(AtomStyleTest, bond) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -3701,11 +3701,11 @@ TEST_F(AtomStyleTest, bond) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -3760,11 +3760,11 @@ TEST_F(AtomStyleTest, bond) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -3854,7 +3854,7 @@ TEST_F(AtomStyleTest, bond) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -3962,7 +3962,7 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -4181,7 +4181,7 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -4227,11 +4227,11 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -4321,11 +4321,11 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -4416,7 +4416,7 @@ TEST_F(AtomStyleTest, angle) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);
@@ -4496,7 +4496,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_EQ(lmp->atom->nmax, 1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->nellipsoids, 0);

    ASSERT_EQ(lmp->atom->nlines, 0);

    ASSERT_EQ(lmp->atom->ntris, 0);
@@ -4723,7 +4723,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->nextra_grow, 0);

    ASSERT_EQ(lmp->atom->nextra_restart, 0);
@@ -4769,13 +4769,13 @@ TEST_F(AtomStyleTest, full_ellipsoid) 
    ASSERT_EQ(lmp->atom->nghost, 0);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->ellipsoid_flag, 1);

    ASSERT_NE(lmp->atom->ellipsoid, nullptr);

    ASSERT_NE(lmp->atom->sametag, nullptr);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);

    ASSERT_EQ(lmp->atom->map_style, 1);

    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);

    ASSERT_EQ(lmp->atom->map_user, 1);

    ASSERT_EQ(lmp->atom->map_tag_max, 6);
@@ -4901,7 +4901,7 @@ TEST_F(AtomStyleTest, full_ellipsoid) 
    ASSERT_EQ(lmp->atom->nellipsoids, 4);

    ASSERT_NE(lmp->atom->nmax, -1);

    ASSERT_EQ(lmp->atom->tag_enable, 1);

    ASSERT_EQ(lmp->atom->molecular, 1);

    ASSERT_EQ(lmp->atom->molecular, Atom::MOLECULAR);

    ASSERT_EQ(lmp->atom->ntypes, 3);

    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);

    ASSERT_EQ(lmp->atom->map_tag_max, 12);

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